3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid

C21H19NO8 — CID 67652104

IUPAC3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H19NO8/c23-15(24)5-7-22(8-6-16(25)26)10-11-9-14-17(21(30)18(11)27)20(29)13-4-2-1-3-12(13)19(14)28/h1-4,9,27,30H,5-8,10H2,(H,23,24)(H,25,26)
InChIKeyBWCLEWJOIFGULL-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.62
Rot. Bonds8

About 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid

3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid (PubChem CID 67652104) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid
PubChem CID67652104
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H19NO8/c23-15(24)5-7-22(8-6-16(25)26)10-11-9-14-17(21(30)18(11)27)20(29)13-4-2-1-3-12(13)19(14)28/h1-4,9,27,30H,5-8,10H2,(H,23,24)(H,25,26)
InChIKeyBWCLEWJOIFGULL-UHFFFAOYSA-N
XLogP1.62
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid (CID 67652104) is 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid is O=C(O)CCN(CCC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid?
The InChIKey is BWCLEWJOIFGULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c23-15(24)5-7-22(8-6-16(25)26)10-11-9-14-17(21(30)18(11)27)20(29)13-4-2-1-3-12(13)19(14)28/h1-4,9,27,30H,5-8,10H2,(H,23,24)(H,25,26).
What are the key properties of 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid?
3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid has a molecular weight of 413.38 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 67652104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).